pyscfad.ml.pbc.scf.khf_pad.KSCFPad.mo_mask#

KSCFPad.mo_mask(mo_energy=None, mo_coeff=None)[source]#

MO masks.

Useful for e.g. padding, where there are fake MOs.

Returns:: Mask array where elements with True values indicate real MOs.
Return type:: mask